{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}(2-methoxyethyl)methylamine

• ChemBase编号: 755975
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: n1(nc(c(c1)CN(CCOC)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: COCCN(Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C)C
• InChI: InChI=1S/C22H27N3O/c1-17-10-11-18(2)21(14-17)25-16-20(15-24(3)12-13-26-4)22(23-25)19-8-6-5-7-9-19/h5-11,14,16H,12-13,15H2,1-4H3
• InChIKey: MITNICREWJABLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}(2-methoxyethyl)methylamine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}(2-methoxyethyl)methylamine
• 别名: N-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-2-methoxy-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1879148
• LogD (pH = 7.4): 3.9482133
• Log P: 5.013404
• 摩尔折射率: 108.8525 cm^3
• 极化性: 43.427616 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.93
• LOG S: -4.51
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6